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  1. Third-Parties
  2. MatprojStructure
  3. mp-698160

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-698160
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 74
  • Number of elements: 5
  • Element list: ['Al', 'P', 'H', 'O', 'F']
  • Chemical System: Al-F-H-O-P
  • Density: 2.289568459178445
  • Atomic Density: 0.11237260346857038
  • Unit Cell Volume: 658.5234987520525
  • Molar Volume: 5.359082707098034
  • Full Formula: Al6 P4 H28 O30 F6
  • Reduced Formula: Al3P2H14(O5F)3
  • Formula Anonymous: A2B3C3D14E15
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -457.54708312
  • Final energy per atom: -6.183068690810811
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.